NPASS drugs

Drug Information

Drug ID:	NPD7021
Drug Name:
Molecular Formula:	C28H30N2O2S
Canonical SMILES:	CCS(=O)c1ncccc1C1(O)CCN(CC1)CC12CC(c3c1cccc3)c1c2cccc1
Standard InCHI:	InChI=1S/C28H30N2O2S/c1-2-33(32)26-25(12-7-15-29-26)28(31)13-16-30(17-14-28)19-27-18-22(20-8-3-5-10-23(20)27)21-9-4-6-11-24(21)27/h3-12,15,22,31H,2,13-14,16-19H2,1H3
Standard InCHIKey:	LVMVFEHQMHETDS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7021

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	349
0.1-0.2	1981
0.2-0.3	9520
0.3-0.4	13758
0.4-0.5	3076
0.5-0.6	1695
0.6-0.7	503
0.7-0.8	7
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8056	NPC98187
Intermediate Similarity	0.7234	NPC471178
Intermediate Similarity	0.7111	NPC477977
Intermediate Similarity	0.709	NPC473057
Intermediate Similarity	0.7037	NPC471177
Intermediate Similarity	0.7037	NPC124542
Intermediate Similarity	0.7037	NPC59779
Intermediate Similarity	0.7	NPC97367
Remote Similarity	0.6897	NPC212125
Remote Similarity	0.6888	NPC203754
Remote Similarity	0.6888	NPC150048
Remote Similarity	0.6847	NPC3715
Remote Similarity	0.6793	NPC471323
Remote Similarity	0.6774	NPC477974
Remote Similarity	0.6753	NPC108469
Remote Similarity	0.6748	NPC103230
Remote Similarity	0.6748	NPC289786
Remote Similarity	0.6748	NPC329541
Remote Similarity	0.6705	NPC306397
Remote Similarity	0.6702	NPC129721
Remote Similarity	0.6701	NPC477975
Remote Similarity	0.6685	NPC29702
Remote Similarity	0.6683	NPC95783
Remote Similarity	0.6615	NPC469897
Remote Similarity	0.661	NPC165370
Remote Similarity	0.6605	NPC475835
Remote Similarity	0.66	NPC248454
Remote Similarity	0.6589	NPC289086
Remote Similarity	0.6566	NPC158129
Remote Similarity	0.6561	NPC206343
Remote Similarity	0.6561	NPC477908
Remote Similarity	0.654	NPC265576
Remote Similarity	0.6535	NPC471997
Remote Similarity	0.6533	NPC471294
Remote Similarity	0.653	NPC193370
Remote Similarity	0.653	NPC292517
Remote Similarity	0.6528	NPC473362
Remote Similarity	0.6528	NPC166492
Remote Similarity	0.6524	NPC473053
Remote Similarity	0.6517	NPC471313
Remote Similarity	0.6517	NPC471311
Remote Similarity	0.6517	NPC326575
Remote Similarity	0.6502	NPC472555
Remote Similarity	0.6485	NPC232340
Remote Similarity	0.6485	NPC176199
Remote Similarity	0.6485	NPC215795
Remote Similarity	0.6484	NPC124636
Remote Similarity	0.6479	NPC470279
Remote Similarity	0.6473	NPC255909
Remote Similarity	0.6471	NPC133306
Remote Similarity	0.6471	NPC19679
Remote Similarity	0.6471	NPC163055
Remote Similarity	0.6464	NPC256893
Remote Similarity	0.6455	NPC202605
Remote Similarity	0.6455	NPC112206
Remote Similarity	0.645	NPC477976
Remote Similarity	0.6441	NPC477909
Remote Similarity	0.6441	NPC42678
Remote Similarity	0.6441	NPC30570
Remote Similarity	0.6441	NPC477907
Remote Similarity	0.6436	NPC151939
Remote Similarity	0.6432	NPC194411
Remote Similarity	0.6429	NPC216428
Remote Similarity	0.6422	NPC63041
Remote Similarity	0.6419	NPC328596
Remote Similarity	0.6419	NPC328318
Remote Similarity	0.6416	NPC477911
Remote Similarity	0.6413	NPC6981
Remote Similarity	0.6413	NPC162812
Remote Similarity	0.6409	NPC69914
Remote Similarity	0.6406	NPC475288
Remote Similarity	0.6402	NPC86288
Remote Similarity	0.6396	NPC250835
Remote Similarity	0.6396	NPC474217
Remote Similarity	0.6393	NPC472550
Remote Similarity	0.6393	NPC48042
Remote Similarity	0.6393	NPC304179
Remote Similarity	0.6389	NPC143325
Remote Similarity	0.6386	NPC134586
Remote Similarity	0.6384	NPC144779
Remote Similarity	0.6384	NPC294579
Remote Similarity	0.6384	NPC62367
Remote Similarity	0.638	NPC75726
Remote Similarity	0.638	NPC110602
Remote Similarity	0.638	NPC31385
Remote Similarity	0.6378	NPC131718
Remote Similarity	0.6378	NPC314102
Remote Similarity	0.6378	NPC251722
Remote Similarity	0.6376	NPC6215
Remote Similarity	0.6373	NPC222592
Remote Similarity	0.6373	NPC168486
Remote Similarity	0.6372	NPC216221
Remote Similarity	0.6359	NPC476581
Remote Similarity	0.6359	NPC16452
Remote Similarity	0.6359	NPC138018
Remote Similarity	0.6359	NPC36229
Remote Similarity	0.6356	NPC301368
Remote Similarity	0.6356	NPC84815
Remote Similarity	0.6355	NPC476578
Remote Similarity	0.6355	NPC211997
Remote Similarity	0.6355	NPC287437
Remote Similarity	0.6355	NPC476582
Remote Similarity	0.6355	NPC68354
Remote Similarity	0.6355	NPC4071
Remote Similarity	0.6354	NPC476131
Remote Similarity	0.6351	NPC165837
Remote Similarity	0.6348	NPC476322
Remote Similarity	0.6347	NPC477111
Remote Similarity	0.6347	NPC66699
Remote Similarity	0.6345	NPC71079
Remote Similarity	0.6344	NPC127026
Remote Similarity	0.6344	NPC127720
Remote Similarity	0.6339	NPC304926
Remote Similarity	0.6339	NPC476041
Remote Similarity	0.6338	NPC272483
Remote Similarity	0.6337	NPC37423
Remote Similarity	0.6337	NPC275305
Remote Similarity	0.6332	NPC214980
Remote Similarity	0.633	NPC317373
Remote Similarity	0.6328	NPC329825
Remote Similarity	0.6327	NPC77022
Remote Similarity	0.6327	NPC84508
Remote Similarity	0.6324	NPC133261
Remote Similarity	0.6324	NPC248462
Remote Similarity	0.6321	NPC216713
Remote Similarity	0.6316	NPC471980
Remote Similarity	0.6311	NPC473310
Remote Similarity	0.6308	NPC51054
Remote Similarity	0.6306	NPC472553
Remote Similarity	0.6306	NPC476467
Remote Similarity	0.6305	NPC24594
Remote Similarity	0.6305	NPC472122
Remote Similarity	0.6304	NPC285411
Remote Similarity	0.6304	NPC14116
Remote Similarity	0.6303	NPC99666
Remote Similarity	0.6303	NPC195268
Remote Similarity	0.6303	NPC133140
Remote Similarity	0.63	NPC477912
Remote Similarity	0.63	NPC63751
Remote Similarity	0.63	NPC201700
Remote Similarity	0.6295	NPC470306
Remote Similarity	0.6293	NPC300688
Remote Similarity	0.6293	NPC476451
Remote Similarity	0.6293	NPC249662
Remote Similarity	0.6292	NPC290094
Remote Similarity	0.629	NPC475422
Remote Similarity	0.6289	NPC138842
Remote Similarity	0.6288	NPC477902
Remote Similarity	0.6288	NPC477899
Remote Similarity	0.6288	NPC477900
Remote Similarity	0.6287	NPC313791
Remote Similarity	0.6287	NPC259545
Remote Similarity	0.6286	NPC91958
Remote Similarity	0.6286	NPC143603
Remote Similarity	0.6284	NPC327592
Remote Similarity	0.6284	NPC329708
Remote Similarity	0.6284	NPC475070
Remote Similarity	0.6284	NPC264166
Remote Similarity	0.6284	NPC47059
Remote Similarity	0.6284	NPC324611
Remote Similarity	0.6284	NPC165349
Remote Similarity	0.6284	NPC118832
Remote Similarity	0.6284	NPC274291
Remote Similarity	0.6282	NPC327769
Remote Similarity	0.628	NPC472294
Remote Similarity	0.6277	NPC134384
Remote Similarity	0.6277	NPC311196
Remote Similarity	0.6273	NPC475024
Remote Similarity	0.6269	NPC91895
Remote Similarity	0.6267	NPC475408
Remote Similarity	0.6267	NPC471014
Remote Similarity	0.6267	NPC471016
Remote Similarity	0.6261	NPC39092
Remote Similarity	0.6261	NPC148860
Remote Similarity	0.6256	NPC470164
Remote Similarity	0.6256	NPC477901
Remote Similarity	0.6256	NPC323345
Remote Similarity	0.625	NPC319128
Remote Similarity	0.625	NPC228331
Remote Similarity	0.625	NPC49954
Remote Similarity	0.625	NPC278366
Remote Similarity	0.625	NPC127730
Remote Similarity	0.625	NPC474561
Remote Similarity	0.625	NPC4421
Remote Similarity	0.625	NPC62510
Remote Similarity	0.625	NPC476319
Remote Similarity	0.6244	NPC56765
Remote Similarity	0.6244	NPC135141
Remote Similarity	0.6244	NPC133366
Remote Similarity	0.6244	NPC92796
Remote Similarity	0.6239	NPC149014
Remote Similarity	0.6239	NPC75600
Remote Similarity	0.6239	NPC473115
Remote Similarity	0.6239	NPC212768
Remote Similarity	0.6239	NPC6576
Remote Similarity	0.6239	NPC473089
Remote Similarity	0.6239	NPC158020
Remote Similarity	0.6237	NPC470233
Remote Similarity	0.6234	NPC211920
Remote Similarity	0.6234	NPC124029

Drug Structure

NPD7021 OpenBabel08211711352D 34 39 0 0 1 0 0 0 0 0999 V2000 -3.2200 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -2.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 -2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 -0.8036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6960 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 -1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1007 -1.5637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3244 -1.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 0.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -4.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 -0.3212 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.7451 -1.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 23 2 0 0 0 0 11 24 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 16 30 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 27 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 23 27 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 28 31 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001042
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9955820
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.20
ALogP	-1.6212
MLogP	3.99
XLogP	6.474
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	72.64
RO5 Violation	1